PubChemLite - 104964-21-8 (C22H28N8O4)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC=C1C(=O)OC)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

InChI

InChI=1S/C22H28N8O4/c1-5-24-19-14(20(31)34-4)12-25-21(28-19)29-6-8-30(9-7-29)22-26-15-11-17(33-3)16(32-2)10-13(15)18(23)27-22/h10-12H,5-9H2,1-4H3,(H2,23,26,27)(H,24,25,28)

InChIKey

TZVXUVQYRHHPAP-UHFFFAOYSA-N

Compound name

methyl 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-(ethylamino)pyrimidine-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.23064	218.0
[M+Na]+	491.21258	224.2
[M-H]-	467.21608	220.4
[M+NH4]+	486.25718	217.7
[M+K]+	507.18652	218.4
[M+H-H2O]+	451.22062	203.9
[M+HCOO]-	513.22156	228.9
[M+CH3COO]-	527.23721	243.5
[M+Na-2H]-	489.19803	219.3
[M]+	468.22281	219.0
[M]-	468.22391	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.23064

218.0

[M+Na]+

491.21258

224.2

[M-H]-

467.21608

220.4

[M+NH4]+

486.25718

217.7

[M+K]+

507.18652

218.4

[M+H-H2O]+

451.22062

203.9

[M+HCOO]-

513.22156

228.9

[M+CH3COO]-

527.23721

243.5

[M+Na-2H]-

489.19803

219.3

[M]+

468.22281

219.0

[M]-

468.22391

219.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

104964-21-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe